(E)-N-Methyl-N-((3-methylbenzofuran-2-yl)methyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)a

Introduction

CAS No. :	620175-39-5	MDL No. :	MFCD18633190
Formula :	C22H21N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXTWSUQCXCWEHF-JXMROGBWSA-N
M.W :	375.42	Pubchem ID :	10407120
Synonyms :	API-1252;Debio 1452	Chemical Name :	(E)-N-Methyl-N-((3-methylbenzofuran-2-yl)methyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.17
TPSA :	75.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	2.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0574 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0683 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000753 mg/ml ; 0.0000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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